methyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

C19H16Cl2N2O4S — CID 134144323

IUPACmethyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H16Cl2N2O4S/c1-27-19(24)17-9-13-12-4-2-3-5-15(12)22-16(13)10-23(17)28(25,26)18-8-11(20)6-7-14(18)21/h2-8,17,22H,9-10H2,1H3/t17-/m0/s1
InChIKeyKOPGNEDCUQUWHX-KRWDZBQOSA-N
MW439.32 g/mol
LogP3.76
Rot. Bonds3

About methyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

methyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (PubChem CID 134144323) has the molecular formula C19H16Cl2N2O4S and a molecular weight of 439.32 g/mol. Its IUPAC name is methyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
PubChem CID134144323
Molecular FormulaC19H16Cl2N2O4S
Molecular Weight439.32 g/mol
Exact Mass438.02
IUPAC Namemethyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C19H16Cl2N2O4S/c1-27-19(24)17-9-13-12-4-2-3-5-15(12)22-16(13)10-23(17)28(25,26)18-8-11(20)6-7-14(18)21/h2-8,17,22H,9-10H2,1H3/t17-/m0/s1
InChIKeyKOPGNEDCUQUWHX-KRWDZBQOSA-N
XLogP3.76
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57392056
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
(3R)-2-(4-methoxyphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 20640753
methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
methyl 2-[2-[(2-chloro-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3592875
methyl (3R)-2-[(4-phenylmethoxyphenyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57400841
methyl 2-[2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 5221598
methyl (1S,3S)-2-(2-chloroacetyl)-1-(2,4-dichlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 50940692
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
methyl (3S)-2-(2-morpholin-4-ium-4-ylacetyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7088329
methyl (2S,3aS,10aR)-1-benzyl-3,3a,4,9,10,10a-hexahydro-2H-pyrrolo[2,3-b]carbazole-2-carboxylate
CID 102390639
1-chloro-3-methylbenzene;methyl 2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 145074597

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The IUPAC name of methyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate (CID 134144323) is methyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The canonical SMILES for methyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of methyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
The InChIKey is KOPGNEDCUQUWHX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16Cl2N2O4S/c1-27-19(24)17-9-13-12-4-2-3-5-15(12)22-16(13)10-23(17)28(25,26)18-8-11(20)6-7-14(18)21/h2-8,17,22H,9-10H2,1H3/t17-/m0/s1.
What are the key properties of methyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate?
methyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate has a molecular weight of 439.32 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-(2,5-dichlorophenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate is sourced from PubChem (CID 134144323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).